(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile

C16H21N2O+ — CID 7389120

IUPAC(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1
InChIKeyMWWQDTLCATVFMN-OAHLLOKOSA-O
MW257.36 g/mol
LogP1.18
Rot. Bonds4

About (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile

(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile (PubChem CID 7389120) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
PubChem CID7389120
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1
InChIKeyMWWQDTLCATVFMN-OAHLLOKOSA-O
XLogP1.18
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Phenyl-1-(piperidin-2-yl)propan-2-one
CID 16102777
4-Acetyl-4-phenylpiperidine
CID 101521
1-(4-Phenyl-4-piperidyl)propan-1-one hydrochloride
CID 197939
N-[3-(4-Cyano-4-phenyl-piperidin-1-yl)-propyl]-3-methyl-2-phenyl-butyramide
CID 44289058
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 2223257
N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 2970874
3-(1-Methyl-piperidin-3-yl)-3-oxo-2-phenyl-propionitrile
CID 655141
(1R)-2-[2-(2-phenylethylamino)acetyl]cyclopentane-1-carbonitrile
CID 11242300
4-[4-(5-Aminopentyl)piperidin-1-yl]-1-(2-methylphenyl)butan-1-one
CID 71457751
3-Benzhydryl-4-piperidinone hydrochloride
CID 23025370
4-Acetyl-4-phenylpiperidine hydrochloride
CID 2723767
1-(4-Phenylpiperidin-4-yl)butan-1-one hydrochloride
CID 3014910

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile (CID 7389120) is (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile is CC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1.
What is the InChIKey of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is MWWQDTLCATVFMN-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 257.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 7389120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).